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|
Q-Chem Developer Version!
Welcome to Q-Chem
A Quantum Leap Into The Future Of Chemistry
Q-Chem 5.1, Q-Chem, Inc., Pleasanton, CA (2018)
Yihan Shao, Zhengting Gan, E. Epifanovsky, A. T. B. Gilbert, M. Wormit,
J. Kussmann, A. W. Lange, A. Behn, Jia Deng, Xintian Feng, D. Ghosh,
M. Goldey, P. R. Horn, L. D. Jacobson, I. Kaliman, T. Kus, A. Landau,
Jie Liu, E. I. Proynov, R. M. Richard, R. P. Steele, E. J. Sundstrom,
H. L. Woodcock III, P. M. Zimmerman, D. Zuev, B. Albrecht, E. Alguire,
S. A. Baeppler, D. Barton, Z. Benda, Y. A. Bernard, E. J. Berquist,
K. B. Bravaya, H. Burton, D. Casanova, Chun-Min Chang, Yunqing Chen,
A. Chien, K. D. Closser, M. P. Coons, S. Coriani, S. Dasgupta,
A. L. Dempwolff, M. Diedenhofen, Hainam Do, R. G. Edgar, Po-Tung Fang,
S. Faraji, S. Fatehi, Qingguo Feng, K. D. Fenk, J. Fosso-Tande,
J. Gayvert, Qinghui Ge, A. Ghysels, G. Gidofalvi, J. Gomes,
J. Gonthier, A. Gunina, D. Hait, M. W. D. Hanson-Heine,
P. H. P. Harbach, A. W. Hauser, J. E. Herr, E. G. Hohenstein,
Z. C. Holden, Kerwin Hui, B. C. Huynh, T.-C. Jagau, Hyunjun Ji,
B. Kaduk, K. Khistyaev, Jaehoon Kim, P. Klunzinger, K. Koh,
D. Kosenkov, L. Koulias, T. Kowalczyk, C. M. Krauter, A. Kunitsa,
Ka Un Lao, A. Laurent, K. V. Lawler, Joonho Lee, D. Lefrancois,
S. Lehtola, D. S. Levine, Yi-Pei Li, You-Sheng Lin, Fenglai Liu,
E. Livshits, A. Luenser, P. Manohar, E. Mansoor, S. F. Manzer,
Shan-Ping Mao, Yuezhi Mao, N. Mardirossian, A. V. Marenich,
T. Markovich, L. A. Martinez-Martinez, S. A. Maurer, N. J. Mayhall,
S. C. McKenzie, J.-M. Mewes, A. F. Morrison, J. W. Mullinax, K. Nanda,
T. S. Nguyen-Beck, R. Olivares-Amaya, J. A. Parkhill, T. M. Perrine,
F. Plasser, P. Pokhilko, S. Prager, A. Prociuk, E. Ramos, D. R. Rehn,
F. Rob, M. Schneider, N. Sergueev, S. M. Sharada, S. Sharma,
D. W. Small, T. Stauch, T. Stein, Yu-Chuan Su, A. J. W. Thom,
A. Tkatchenko, T. Tsuchimochi, N. M. Tubman, L. Vogt, M. L. Vidal,
O. Vydrov, M. A. Watson, J. Wenzel, M. de Wergifosse, T. A. Wesolowski,
A. White, J. Witte, A. Yamada, Jun Yang, K. Yao, S. Yeganeh,
S. R. Yost, Zhi-Qiang You, A. Zech, Igor Ying Zhang, Xing Zhang,
Yan Zhao, Ying Zhu, B. R. Brooks, G. K. L. Chan, C. J. Cramer,
M. S. Gordon, W. J. Hehre, A. Klamt, M. W. Schmidt, C. D. Sherrill,
D. G. Truhlar, A. Aspuru-Guzik, R. Baer, A. T. Bell, N. A. Besley,
Jeng-Da Chai, A. E. DePrince, III, R. A. DiStasio Jr., A. Dreuw,
B. D. Dunietz, T. R. Furlani, Chao-Ping Hsu, Yousung Jung, Jing Kong,
D. S. Lambrecht, WanZhen Liang, C. Ochsenfeld, V. A. Rassolov,
L. V. Slipchenko, J. E. Subotnik, T. Van Voorhis, J. M. Herbert,
A. I. Krylov, P. M. W. Gill, M. Head-Gordon
Contributors to earlier versions of Q-Chem not listed above:
R. D. Adamson, B. Austin, J. Baker, G. J. O. Beran, K. Brandhorst,
S. T. Brown, E. F. C. Byrd, A. K. Chakraborty, C.-L. Cheng,
Siu Hung Chien, D. M. Chipman, D. L. Crittenden, H. Dachsel,
R. J. Doerksen, A. D. Dutoi, L. Fusti-Molnar, W. A. Goddard III,
A. Golubeva-Zadorozhnaya, S. R. Gwaltney, G. Hawkins, A. Heyden,
S. Hirata, G. Kedziora, F. J. Keil, C. Kelley, Jihan Kim, R. A. King,
R. Z. Khaliullin, P. P. Korambath, W. Kurlancheek, A. M. Lee, M. S. Lee,
S. V. Levchenko, Ching Yeh Lin, D. Liotard, R. C. Lochan, I. Lotan,
P. E. Maslen, N. Nair, D. P. O'Neill, D. Neuhauser, E. Neuscamman,
C. M. Oana, R. Olson, B. Peters, R. Peverati, P. A. Pieniazek,
Y. M. Rhee, J. Ritchie, M. A. Rohrdanz, E. Rosta, N. J. Russ,
H. F. Schaefer III, N. E. Schultz, N. Shenvi, A. C. Simmonett, A. Sodt,
D. Stuck, K. S. Thanthiriwatte, V. Vanovschi, Tao Wang, A. Warshel,
C. F. Williams, Q. Wu, X. Xu, W. Zhang
Please cite Q-Chem as follows:
Y. Shao et al., Mol. Phys. 113, 184-215 (2015)
DOI: 10.1080/00268976.2014.952696
Q-Chem 5.1.2 for Intel X86 EM64T Linux
Parts of Q-Chem use Armadillo 8.300.2 (Tropical Shenanigans).
http://arma.sourceforge.net/
Compilation information
-----------------------
SVN revision | 29783
SVN branch | trunk
Last SVN revision | 29781
Last SVN author | ilyak
Hostname | osmium
User | eric
System | Linux-4.19.8-arch1-1-ARCH
Processor | x86_64
Compiler | GNU
C compiler version | 8.2.1
CXX compiler version | 8.2.1
Fortran compiler version | 8.2.1
Configuration time | 2018-12-16 22:52:03
Q-Chem begins on Mon Dec 17 00:03:11 2018
Host: osmium
0
Scratch files written to /tmp/qchem/qchem40640//
Input Ideriv = 2
Curr. Ideriv = -1
Max. Ideriv = 2
Checking the input file for inconsistencies... ...done.
--------------------------------------------------------------
User input:
--------------------------------------------------------------
$comment
Divinylbenzene, single point, RB3LYP/STO-3G
$end
$rem
method = b3lyp
basis = sto-3g
scf_final_print = 2
print_general_basis = true
print_orbitals = true
molden_format = false
$end
$molecule
0 1
C 0.27867948 -1.36683162 0.00000000
C 1.32303041 -0.44173575 0.00000000
C 1.04434506 0.92484978 0.00000000
C -0.27867948 1.36683162 0.00000000
C -1.32303041 0.44173575 0.00000000
C -1.04434506 -0.92484978 0.00000000
H 2.36595443 -0.79037726 0.00000000
H 1.86746094 1.65407997 0.00000000
H -2.36595443 0.79037726 0.00000000
H -1.86746094 -1.65407997 0.00000000
C -0.58659169 2.87589931 0.00000000
C 0.36350188 3.80076420 0.00000000
H -1.65647768 3.12394312 0.00000000
H 0.14429560 4.87693235 0.00000000
H 1.43338788 3.55272039 0.00000000
C 0.58659169 -2.87589931 0.00000000
C -0.36350188 -3.80076420 0.00000000
H 1.65647768 -3.12394312 0.00000000
H -0.14429560 -4.87693235 0.00000000
H -1.43338788 -3.55272039 0.00000000
$end
--------------------------------------------------------------
----------------------------------------------------------------
Standard Nuclear Orientation (Angstroms)
I Atom X Y Z
----------------------------------------------------------------
1 C 1.3668132833 0.2787694006 -0.0000000000
2 C 0.4416487095 1.3230594681 -0.0000000000
3 C -0.9249184834 1.0442842137 -0.0000000000
4 C -1.3668132833 -0.2787694006 0.0000000000
5 C -0.4416487095 -1.3230594681 0.0000000000
6 C 0.9249184834 -1.0442842137 0.0000000000
7 H 0.7902216068 2.3660064222 -0.0000000000
8 H -1.6542028230 1.8673521173 -0.0000000000
9 H -0.7902216068 -2.3660064222 0.0000000000
10 H 1.6542028230 -1.8673521173 0.0000000000
11 C -2.8758607131 -0.5867808885 0.0000000000
12 C -3.8007881058 0.3632518344 -0.0000000000
13 H -3.1238341368 -1.6566831945 0.0000000000
14 H -4.8769418324 0.1439747559 -0.0000000000
15 H -3.5528146821 1.4331541504 -0.0000000000
16 C 2.8758607131 0.5867808885 -0.0000000000
17 C 3.8007881058 -0.3632518344 0.0000000000
18 H 3.1238341368 1.6566831945 -0.0000000000
19 H 4.8769418324 -0.1439747559 0.0000000000
20 H 3.5528146821 -1.4331541504 0.0000000000
----------------------------------------------------------------
Molecular Point Group C2h NOp = 4
Largest Abelian Subgroup C2h NOp = 4
Nuclear Repulsion Energy = 450.0061381957 hartrees
There are 35 alpha and 35 beta electrons
Requested basis set is STO-3G
Basis set in general basis input format:
-----------------------------------------------------------------------
$basis
C 0
S 3 1.000000
7.16168370E+01 1.54328970E-01
1.30450960E+01 5.35328140E-01
3.53051220E+00 4.44634540E-01
SP 3 1.000000
2.94124940E+00 -9.99672300E-02 1.55916270E-01
6.83483100E-01 3.99512830E-01 6.07683720E-01
2.22289900E-01 7.00115470E-01 3.91957390E-01
****
C 0
S 3 1.000000
7.16168370E+01 1.54328970E-01
1.30450960E+01 5.35328140E-01
3.53051220E+00 4.44634540E-01
SP 3 1.000000
2.94124940E+00 -9.99672300E-02 1.55916270E-01
6.83483100E-01 3.99512830E-01 6.07683720E-01
2.22289900E-01 7.00115470E-01 3.91957390E-01
****
C 0
S 3 1.000000
7.16168370E+01 1.54328970E-01
1.30450960E+01 5.35328140E-01
3.53051220E+00 4.44634540E-01
SP 3 1.000000
2.94124940E+00 -9.99672300E-02 1.55916270E-01
6.83483100E-01 3.99512830E-01 6.07683720E-01
2.22289900E-01 7.00115470E-01 3.91957390E-01
****
C 0
S 3 1.000000
7.16168370E+01 1.54328970E-01
1.30450960E+01 5.35328140E-01
3.53051220E+00 4.44634540E-01
SP 3 1.000000
2.94124940E+00 -9.99672300E-02 1.55916270E-01
6.83483100E-01 3.99512830E-01 6.07683720E-01
2.22289900E-01 7.00115470E-01 3.91957390E-01
****
C 0
S 3 1.000000
7.16168370E+01 1.54328970E-01
1.30450960E+01 5.35328140E-01
3.53051220E+00 4.44634540E-01
SP 3 1.000000
2.94124940E+00 -9.99672300E-02 1.55916270E-01
6.83483100E-01 3.99512830E-01 6.07683720E-01
2.22289900E-01 7.00115470E-01 3.91957390E-01
****
C 0
S 3 1.000000
7.16168370E+01 1.54328970E-01
1.30450960E+01 5.35328140E-01
3.53051220E+00 4.44634540E-01
SP 3 1.000000
2.94124940E+00 -9.99672300E-02 1.55916270E-01
6.83483100E-01 3.99512830E-01 6.07683720E-01
2.22289900E-01 7.00115470E-01 3.91957390E-01
****
H 0
S 3 1.000000
3.42525091E+00 1.54328970E-01
6.23913730E-01 5.35328140E-01
1.68855400E-01 4.44634540E-01
****
H 0
S 3 1.000000
3.42525091E+00 1.54328970E-01
6.23913730E-01 5.35328140E-01
1.68855400E-01 4.44634540E-01
****
H 0
S 3 1.000000
3.42525091E+00 1.54328970E-01
6.23913730E-01 5.35328140E-01
1.68855400E-01 4.44634540E-01
****
H 0
S 3 1.000000
3.42525091E+00 1.54328970E-01
6.23913730E-01 5.35328140E-01
1.68855400E-01 4.44634540E-01
****
C 0
S 3 1.000000
7.16168370E+01 1.54328970E-01
1.30450960E+01 5.35328140E-01
3.53051220E+00 4.44634540E-01
SP 3 1.000000
2.94124940E+00 -9.99672300E-02 1.55916270E-01
6.83483100E-01 3.99512830E-01 6.07683720E-01
2.22289900E-01 7.00115470E-01 3.91957390E-01
****
C 0
S 3 1.000000
7.16168370E+01 1.54328970E-01
1.30450960E+01 5.35328140E-01
3.53051220E+00 4.44634540E-01
SP 3 1.000000
2.94124940E+00 -9.99672300E-02 1.55916270E-01
6.83483100E-01 3.99512830E-01 6.07683720E-01
2.22289900E-01 7.00115470E-01 3.91957390E-01
****
H 0
S 3 1.000000
3.42525091E+00 1.54328970E-01
6.23913730E-01 5.35328140E-01
1.68855400E-01 4.44634540E-01
****
H 0
S 3 1.000000
3.42525091E+00 1.54328970E-01
6.23913730E-01 5.35328140E-01
1.68855400E-01 4.44634540E-01
****
H 0
S 3 1.000000
3.42525091E+00 1.54328970E-01
6.23913730E-01 5.35328140E-01
1.68855400E-01 4.44634540E-01
****
C 0
S 3 1.000000
7.16168370E+01 1.54328970E-01
1.30450960E+01 5.35328140E-01
3.53051220E+00 4.44634540E-01
SP 3 1.000000
2.94124940E+00 -9.99672300E-02 1.55916270E-01
6.83483100E-01 3.99512830E-01 6.07683720E-01
2.22289900E-01 7.00115470E-01 3.91957390E-01
****
C 0
S 3 1.000000
7.16168370E+01 1.54328970E-01
1.30450960E+01 5.35328140E-01
3.53051220E+00 4.44634540E-01
SP 3 1.000000
2.94124940E+00 -9.99672300E-02 1.55916270E-01
6.83483100E-01 3.99512830E-01 6.07683720E-01
2.22289900E-01 7.00115470E-01 3.91957390E-01
****
H 0
S 3 1.000000
3.42525091E+00 1.54328970E-01
6.23913730E-01 5.35328140E-01
1.68855400E-01 4.44634540E-01
****
H 0
S 3 1.000000
3.42525091E+00 1.54328970E-01
6.23913730E-01 5.35328140E-01
1.68855400E-01 4.44634540E-01
****
H 0
S 3 1.000000
3.42525091E+00 1.54328970E-01
6.23913730E-01 5.35328140E-01
1.68855400E-01 4.44634540E-01
****
$end
-----------------------------------------------------------------------
There are 30 shells and 60 basis functions
Total QAlloc Memory Limit 2000 MB
Mega-Array Size 188 MB
MEM_STATIC part 192 MB
A cutoff of 1.0D-08 yielded 367 shell pairs
There are 1648 function pairs
Smallest overlap matrix eigenvalue = 1.71E-01
Scale SEOQF with 1.000000e-01/1.000000e-01/1.000000e+00
Standard Electronic Orientation quadrupole field applied
Nucleus-field energy = 0.0000000194 hartrees
Guess from superposition of atomic densities
Warning: Energy on first SCF cycle will be non-variational
SAD guess density has 70.000000 electrons
-----------------------------------------------------------------------
General SCF calculation program by
Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White,
David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small,
Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky
-----------------------------------------------------------------------
Exchange: 0.2000 Hartree-Fock + 0.0800 Slater + 0.7200 B88
Correlation: 0.1900 VWN1RPA + 0.8100 LYP
Using SG-1 standard quadrature grid
A restricted SCF calculation will be
performed using DIIS
SCF converges when DIIS error is below 1.0e-05
---------------------------------------
Cycle Energy DIIS error
---------------------------------------
1 -381.9238082575 1.39e-01
2 -382.2937219475 3.10e-03
3 -382.2939228405 3.37e-03
4 -382.2996880985 1.12e-03
5 -382.3003416557 3.23e-04
6 -382.3003974938 3.18e-05
7 -382.3003981057 4.08e-06 Convergence criterion met
---------------------------------------
DFT Correlation Energy = -2.97911094925501
DFT Exchange Energy = -43.84103598026631
HF Exchange Energy = -11.06972355111845
One-Electron Energy = -1408.66953330833030
Total Coulomb Energy = 634.25286746820802
SCF time: CPU 2.21s wall 2.00s
SCF energy in the final basis set = -382.3003981057
Total energy in the final basis set = -382.3003981057
--------------------------------------------------------------
Orbital Energies (a.u.) and Symmetries
--------------------------------------------------------------
Alpha MOs, Restricted
-- Occupied --
-10.018 -10.018 -10.008 -10.008 -10.007 -10.007 -10.006 -10.005
1 Bu 1 Ag 2 Ag 2 Bu 3 Bu 3 Ag 4 Bu 4 Ag
-9.992 -9.992 -0.818 -0.755 -0.721 -0.704 -0.670 -0.585
5 Ag 5 Bu 6 Ag 6 Bu 7 Ag 7 Bu 8 Bu 8 Ag
-0.561 -0.532 -0.512 -0.462 -0.439 -0.410 -0.400 -0.397
9 Ag 9 Bu 10 Ag 11 Ag 10 Bu 11 Bu 12 Bu 12 Ag
-0.376 -0.358 -0.349 -0.330 -0.305 -0.295 -0.281 -0.263
13 Bu 14 Bu 13 Ag 1 Au 15 Bu 14 Ag 15 Ag 1 Bg
-0.216 -0.198 -0.160
2 Au 2 Bg 3 Bg
-- Virtual --
0.050 0.091 0.116 0.181 0.280 0.319 0.330 0.365
3 Au 4 Au 4 Bg 5 Au 5 Bg 16 Ag 16 Bu 17 Bu
0.370 0.413 0.416 0.422 0.446 0.469 0.496 0.539
17 Ag 18 Bu 18 Ag 19 Bu 19 Ag 20 Bu 20 Ag 21 Ag
0.571 0.587 0.610 0.627 0.646 0.693 0.743 0.806
21 Bu 22 Ag 22 Bu 23 Bu 23 Ag 24 Ag 24 Bu 25 Ag
0.816
25 Bu
Beta MOs, Restricted
-- Occupied --
-10.018 -10.018 -10.008 -10.008 -10.007 -10.007 -10.006 -10.005
1 Bu 1 Ag 2 Ag 2 Bu 3 Bu 3 Ag 4 Bu 4 Ag
-9.992 -9.992 -0.818 -0.755 -0.721 -0.704 -0.670 -0.585
5 Ag 5 Bu 6 Ag 6 Bu 7 Ag 7 Bu 8 Bu 8 Ag
-0.561 -0.532 -0.512 -0.462 -0.439 -0.410 -0.400 -0.397
9 Ag 9 Bu 10 Ag 11 Ag 10 Bu 11 Bu 12 Bu 12 Ag
-0.376 -0.358 -0.349 -0.330 -0.305 -0.295 -0.281 -0.263
13 Bu 14 Bu 13 Ag 1 Au 15 Bu 14 Ag 15 Ag 1 Bg
-0.216 -0.198 -0.160
2 Au 2 Bg 3 Bg
-- Virtual --
0.050 0.091 0.116 0.181 0.280 0.319 0.330 0.365
3 Au 4 Au 4 Bg 5 Au 5 Bg 16 Ag 16 Bu 17 Bu
0.370 0.413 0.416 0.422 0.446 0.469 0.496 0.539
17 Ag 18 Bu 18 Ag 19 Bu 19 Ag 20 Bu 20 Ag 21 Ag
0.571 0.587 0.610 0.627 0.646 0.693 0.743 0.806
21 Bu 22 Ag 22 Bu 23 Bu 23 Ag 24 Ag 24 Bu 25 Ag
0.816
25 Bu
--------------------------------------------------------------
RESTRICTED (RHF) MOLECULAR ORBITAL COEFFICIENTS
1 2 3 4 5 6
eigenvalues: -10.018 -10.018 -10.008 -10.008 -10.007 -10.007
1 C 1 s -0.69896 0.69891 -0.03468 0.03426 -0.02646 -0.01437
2 C 1 s -0.03190 0.03167 0.00331 -0.00338 0.00778 0.00332
3 C 1 px 0.00138 -0.00104 0.00405 -0.00408 -0.00329 -0.00221
4 C 1 py 0.00028 -0.00021 0.00062 -0.00067 0.00182 0.00465
5 C 1 pz 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
6 C 2 s 0.01981 -0.02108 0.02005 -0.01398 -0.66645 -0.65632
7 C 2 s 0.00816 -0.00729 0.00103 -0.00087 -0.03194 -0.03154
8 C 2 px 0.00268 -0.00308 0.00005 0.00002 0.00182 0.00187
9 C 2 py -0.00356 0.00340 -0.00028 0.00021 0.00144 0.00116
10 C 2 pz 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000
11 C 3 s -0.01837 -0.01946 0.00955 0.00928 0.21254 0.24294
12 C 3 s -0.00812 -0.00721 0.00038 0.00066 0.01602 0.01712
13 C 3 px 0.00106 0.00151 -0.00006 0.00011 0.00452 0.00434
14 C 3 py 0.00432 0.00433 -0.00027 -0.00016 0.00051 0.00045
15 C 3 pz -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000
16 C 4 s 0.69896 0.69891 -0.03468 -0.03426 0.02646 -0.01437
17 C 4 s 0.03190 0.03167 0.00331 0.00338 -0.00778 0.00332
18 C 4 px 0.00138 0.00104 -0.00405 -0.00408 -0.00329 0.00221
19 C 4 py 0.00028 0.00021 -0.00062 -0.00067 0.00182 -0.00465
20 C 4 pz -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000
21 C 5 s -0.01981 -0.02108 0.02005 0.01398 0.66645 -0.65632
22 C 5 s -0.00816 -0.00729 0.00103 0.00087 0.03194 -0.03154
23 C 5 px 0.00268 0.00308 -0.00005 0.00002 0.00182 -0.00187
24 C 5 py -0.00356 -0.00340 0.00028 0.00021 0.00144 -0.00116
25 C 5 pz 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000
26 C 6 s 0.01837 -0.01946 0.00955 -0.00928 -0.21254 0.24294
27 C 6 s 0.00812 -0.00721 0.00038 -0.00066 -0.01602 0.01712
28 C 6 px 0.00106 -0.00151 0.00006 0.00011 0.00452 -0.00434
29 C 6 py 0.00432 -0.00433 0.00027 -0.00016 0.00051 -0.00045
30 C 6 pz -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000
31 H 1 s -0.00035 0.00022 -0.00014 0.00011 0.00604 0.00601
32 H 2 s 0.00035 0.00022 0.00006 0.00004 -0.00210 -0.00228
33 H 3 s 0.00035 0.00022 -0.00014 -0.00011 -0.00604 0.00601
34 H 4 s -0.00035 0.00022 0.00006 -0.00004 0.00210 -0.00228
35 C 7 s -0.03386 -0.03451 -0.69933 -0.69950 0.01495 -0.01485
36 C 7 s -0.00659 -0.00669 -0.03059 -0.03061 0.00081 -0.00064
37 C 7 px -0.00379 -0.00384 0.00136 0.00135 -0.00005 0.00009
38 C 7 py -0.00089 -0.00090 -0.00105 -0.00105 0.00005 0.00004
39 C 7 pz -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000
40 C 8 s -0.00004 -0.00002 0.00556 0.00557 -0.00076 0.00022
41 C 8 s 0.00055 0.00056 0.00779 0.00779 -0.00029 0.00018
42 C 8 px 0.00031 0.00032 0.00322 0.00323 -0.00014 0.00010
43 C 8 py -0.00006 -0.00006 -0.00336 -0.00336 0.00006 -0.00010
44 C 8 pz 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000
45 H 5 s 0.00038 0.00039 0.00636 0.00637 -0.00019 0.00016
46 H 6 s -0.00003 -0.00003 -0.00020 -0.00020 -0.00000 -0.00000
47 H 7 s -0.00015 -0.00014 -0.00017 -0.00017 0.00010 0.00011
48 C 9 s 0.03386 -0.03451 -0.69933 0.69950 -0.01495 -0.01485
49 C 9 s 0.00659 -0.00669 -0.03059 0.03061 -0.00081 -0.00064
50 C 9 px -0.00379 0.00384 -0.00136 0.00135 -0.00005 -0.00009
51 C 9 py -0.00089 0.00090 0.00105 -0.00105 0.00005 -0.00004
52 C 9 pz 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000
53 C 10 s 0.00004 -0.00002 0.00556 -0.00557 0.00076 0.00022
54 C 10 s -0.00055 0.00056 0.00779 -0.00779 0.00029 0.00018
55 C 10 px 0.00031 -0.00032 -0.00322 0.00323 -0.00014 -0.00010
56 C 10 py -0.00006 0.00006 0.00336 -0.00336 0.00006 0.00010
57 C 10 pz -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
58 H 8 s -0.00038 0.00039 0.00636 -0.00637 0.00019 0.00016
59 H 9 s 0.00003 -0.00003 -0.00020 0.00020 0.00000 -0.00000
60 H 10 s 0.00015 -0.00014 -0.00017 0.00017 -0.00010 0.00011
7 8 9 10 11 12
eigenvalues: -10.006 -10.005 -9.992 -9.992 -0.818 -0.755
1 C 1 s -0.01230 0.02762 0.00038 -0.00037 -0.10817 0.10190
2 C 1 s 0.00405 -0.00727 0.00020 -0.00020 0.27107 -0.26730
3 C 1 px -0.00051 0.00226 0.00004 -0.00005 -0.04919 -0.02613
4 C 1 py -0.00496 0.00281 0.00004 -0.00005 -0.01067 0.00398
5 C 1 pz -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000
6 C 2 s 0.21408 0.24299 0.00064 -0.00024 -0.09908 0.03614
7 C 2 s 0.00309 0.00454 -0.00010 0.00000 0.24695 -0.09404
8 C 2 px 0.00405 0.00391 -0.00002 0.00010 -0.01382 -0.06234
9 C 2 py 0.00058 0.00068 0.00003 -0.00001 -0.05898 0.02747
10 C 2 pz -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000
11 C 3 s 0.66706 0.65662 0.00145 0.00138 -0.09962 -0.04878
12 C 3 s 0.02785 0.02694 -0.00003 -0.00001 0.24812 0.12688
13 C 3 px -0.00048 -0.00086 0.00015 0.00017 0.03487 -0.04579
14 C 3 py -0.00113 -0.00085 -0.00000 0.00000 -0.04894 -0.04858
15 C 3 pz 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000
16 C 4 s 0.01230 0.02762 0.00038 0.00037 -0.10817 -0.10190
17 C 4 s -0.00405 -0.00727 0.00020 0.00020 0.27107 0.26730
18 C 4 px -0.00051 -0.00226 -0.00004 -0.00005 0.04919 -0.02613
19 C 4 py -0.00496 -0.00281 -0.00004 -0.00005 0.01067 0.00398
20 C 4 pz 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000
21 C 5 s -0.21408 0.24299 0.00064 0.00024 -0.09908 -0.03614
22 C 5 s -0.00309 0.00454 -0.00010 -0.00000 0.24695 0.09404
23 C 5 px 0.00405 -0.00391 0.00002 0.00010 0.01382 -0.06234
24 C 5 py 0.00058 -0.00068 -0.00003 -0.00001 0.05898 0.02747
25 C 5 pz 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
26 C 6 s -0.66706 0.65662 0.00145 -0.00138 -0.09962 0.04878
27 C 6 s -0.02785 0.02694 -0.00003 0.00001 0.24812 -0.12688
28 C 6 px -0.00048 0.00086 -0.00015 0.00017 -0.03487 -0.04579
29 C 6 py -0.00113 0.00085 0.00000 0.00000 0.04894 -0.04858
30 C 6 pz -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000
31 H 1 s -0.00175 -0.00217 -0.00002 0.00001 0.04325 -0.02421
32 H 2 s -0.00596 -0.00600 0.00016 0.00016 0.04440 0.03527
33 H 3 s 0.00175 -0.00217 -0.00002 -0.00001 0.04325 0.02421
34 H 4 s 0.00596 -0.00600 0.00016 -0.00016 0.04440 -0.03527
35 C 7 s 0.00402 0.01465 0.00642 0.00642 -0.04362 -0.11127
36 C 7 s 0.00026 0.00066 -0.00726 -0.00726 0.11197 0.28995
37 C 7 px 0.00001 -0.00017 0.00320 0.00320 0.02459 0.00182
38 C 7 py -0.00001 0.00004 -0.00332 -0.00332 0.01393 0.04174
39 C 7 pz 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000
40 C 8 s -0.00125 -0.00167 0.70049 0.70049 -0.02298 -0.08437
41 C 8 s -0.00017 -0.00037 0.03109 0.03109 0.05742 0.21669
42 C 8 px -0.00011 -0.00020 0.00101 0.00101 0.01891 0.05067
43 C 8 py -0.00006 0.00001 -0.00102 -0.00102 -0.01171 -0.04049
44 C 8 pz -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000
45 H 5 s -0.00007 -0.00023 0.00009 0.00009 0.02189 0.06452
46 H 6 s -0.00002 -0.00002 -0.00634 -0.00634 0.00933 0.04452
47 H 7 s 0.00023 0.00024 -0.00636 -0.00636 0.01363 0.05156
48 C 9 s -0.00402 0.01465 0.00642 -0.00642 -0.04362 0.11127
49 C 9 s -0.00026 0.00066 -0.00726 0.00726 0.11197 -0.28995
50 C 9 px 0.00001 0.00017 -0.00320 0.00320 -0.02459 0.00182
51 C 9 py -0.00001 -0.00004 0.00332 -0.00332 -0.01393 0.04174
52 C 9 pz 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000
53 C 10 s 0.00125 -0.00167 0.70049 -0.70049 -0.02298 0.08437
54 C 10 s 0.00017 -0.00037 0.03109 -0.03109 0.05742 -0.21669
55 C 10 px -0.00011 0.00020 -0.00101 0.00101 -0.01891 0.05067
56 C 10 py -0.00006 -0.00001 0.00102 -0.00102 0.01171 -0.04049
57 C 10 pz 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000
58 H 8 s 0.00007 -0.00023 0.00009 -0.00009 0.02189 -0.06452
59 H 9 s 0.00002 -0.00002 -0.00634 0.00634 0.00933 -0.04452
60 H 10 s -0.00023 0.00024 -0.00636 0.00636 0.01363 -0.05156
13 14 15 16 17 18
eigenvalues: -0.721 -0.704 -0.670 -0.585 -0.561 -0.532
1 C 1 s 0.00360 0.01910 -0.10214 0.06220 0.06455 0.01027
2 C 1 s -0.01303 -0.05126 0.27817 -0.18164 -0.18996 -0.02608
3 C 1 px -0.09090 0.03037 -0.05976 -0.04764 -0.07592 0.11884
4 C 1 py -0.00681 -0.13013 -0.02475 -0.15197 0.16780 0.04981
5 C 1 pz 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
6 C 2 s -0.04328 0.13570 -0.03990 0.02198 -0.10874 0.04606
7 C 2 s 0.11193 -0.36276 0.10929 -0.06375 0.31812 -0.13953
8 C 2 px -0.03216 0.05060 0.09669 -0.17006 0.00399 0.00264
9 C 2 py -0.01835 0.00582 -0.03859 0.02137 0.08583 0.00663
10 C 2 pz -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
11 C 3 s -0.03508 0.11683 0.07771 -0.09050 0.04309 -0.02471
12 C 3 s 0.09049 -0.31192 -0.21245 0.25786 -0.12632 0.07444
13 C 3 px 0.04875 -0.06808 0.04327 -0.00669 0.16831 -0.07443
14 C 3 py -0.00166 -0.03660 0.06110 0.05746 0.11396 -0.03208
15 C 3 pz -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000
16 C 4 s 0.00360 -0.01910 0.10214 0.06220 0.06455 -0.01027
17 C 4 s -0.01303 0.05126 -0.27817 -0.18164 -0.18996 0.02608
18 C 4 px 0.09090 0.03037 -0.05976 0.04764 0.07592 0.11884
19 C 4 py 0.00681 -0.13013 -0.02475 0.15197 -0.16780 0.04981
20 C 4 pz 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
21 C 5 s -0.04328 -0.13570 0.03990 0.02198 -0.10874 -0.04606
22 C 5 s 0.11193 0.36276 -0.10929 -0.06375 0.31812 0.13953
23 C 5 px 0.03216 0.05060 0.09669 0.17006 -0.00399 0.00264
24 C 5 py 0.01835 0.00582 -0.03859 -0.02137 -0.08583 0.00663
25 C 5 pz 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000
26 C 6 s -0.03508 -0.11683 -0.07771 -0.09050 0.04309 0.02471
27 C 6 s 0.09049 0.31192 0.21245 0.25786 -0.12632 -0.07444
28 C 6 px -0.04875 -0.06808 0.04327 0.00669 -0.16831 -0.07443
29 C 6 py 0.00166 -0.03660 0.06110 -0.05746 -0.11396 -0.03208
30 C 6 pz -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000
31 H 1 s 0.02117 -0.09777 0.03031 -0.04172 0.16193 -0.04290
32 H 2 s 0.00957 -0.08563 -0.05368 0.12379 -0.05813 0.05579
33 H 3 s 0.02117 0.09777 -0.03031 -0.04172 0.16193 0.04290
34 H 4 s 0.00957 0.08563 0.05368 0.12379 -0.05813 -0.05579
35 C 7 s 0.12032 -0.00299 -0.05574 0.05468 0.01477 0.10004
36 C 7 s -0.31625 0.00953 0.14669 -0.16588 -0.04711 -0.30681
37 C 7 px 0.05892 0.01792 -0.12076 -0.09930 -0.09387 -0.03196
38 C 7 py -0.05482 -0.02162 0.04388 0.08953 -0.02371 0.12327
39 C 7 pz -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000
40 C 8 s 0.12080 0.01257 -0.10772 -0.07005 -0.05148 -0.08049
41 C 8 s -0.31592 -0.03252 0.29063 0.20196 0.15331 0.24788
42 C 8 px -0.05371 -0.00583 0.01637 -0.03017 -0.05878 -0.08387
43 C 8 py 0.05407 -0.00305 -0.03881 0.04720 -0.00408 0.13532
44 C 8 pz -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000
45 H 5 s -0.07540 0.01135 0.03912 -0.09164 0.01290 -0.17957
46 H 6 s -0.07462 -0.00740 0.08564 0.08098 0.08538 0.12519
47 H 7 s -0.07578 -0.01480 0.07234 0.09961 0.03891 0.16551
48 C 9 s 0.12032 0.00299 0.05574 0.05468 0.01477 -0.10004
49 C 9 s -0.31625 -0.00953 -0.14669 -0.16588 -0.04711 0.30681
50 C 9 px -0.05892 0.01792 -0.12076 0.09930 0.09387 -0.03196
51 C 9 py 0.05482 -0.02162 0.04388 -0.08953 0.02371 0.12327
52 C 9 pz 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000
53 C 10 s 0.12080 -0.01257 0.10772 -0.07005 -0.05148 0.08049
54 C 10 s -0.31592 0.03252 -0.29063 0.20196 0.15331 -0.24788
55 C 10 px 0.05371 -0.00583 0.01637 0.03017 0.05878 -0.08387
56 C 10 py -0.05407 -0.00305 -0.03881 -0.04720 0.00408 0.13532
57 C 10 pz -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000
58 H 8 s -0.07540 -0.01135 -0.03912 -0.09164 0.01290 0.17957
59 H 9 s -0.07462 0.00740 -0.08564 0.08098 0.08538 -0.12519
60 H 10 s -0.07578 0.01480 -0.07234 0.09961 0.03891 -0.16551
19 20 21 22 23 24
eigenvalues: -0.512 -0.462 -0.439 -0.410 -0.400 -0.397
1 C 1 s 0.05131 -0.03667 -0.01117 -0.07481 0.00639 0.01893
2 C 1 s -0.14825 0.12085 0.04070 0.25186 -0.02552 -0.06216
3 C 1 px 0.14363 0.12575 0.13083 -0.06856 -0.10340 -0.01178
4 C 1 py -0.01734 0.06361 -0.14528 0.00006 -0.24719 -0.01109
5 C 1 pz -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000
6 C 2 s -0.00934 -0.01338 0.01384 0.04424 -0.01478 -0.02537
7 C 2 s 0.03494 0.05251 -0.04568 -0.15433 0.05215 0.08474
8 C 2 px -0.09025 0.15602 -0.20133 -0.00203 -0.09254 -0.06472
9 C 2 py 0.18368 0.13081 0.00792 -0.22214 0.14876 -0.00068
10 C 2 pz 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000
11 C 3 s -0.05285 0.02260 -0.03530 -0.04093 0.03561 0.01998
12 C 3 s 0.16831 -0.06301 0.11508 0.14388 -0.11625 -0.07309
13 C 3 px -0.04593 -0.15020 0.13000 -0.13882 0.05342 0.12114
14 C 3 py 0.19568 0.06992 0.09959 0.19682 0.21749 -0.02813
15 C 3 pz 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000
16 C 4 s 0.05131 -0.03667 0.01117 0.07481 -0.00639 0.01893
17 C 4 s -0.14825 0.12085 -0.04070 -0.25186 0.02552 -0.06216
18 C 4 px -0.14363 -0.12575 0.13083 -0.06856 -0.10340 0.01178
19 C 4 py 0.01734 -0.06361 -0.14528 0.00006 -0.24719 0.01109
20 C 4 pz -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000
21 C 5 s -0.00934 -0.01338 -0.01384 -0.04424 0.01478 -0.02537
22 C 5 s 0.03494 0.05251 0.04568 0.15433 -0.05215 0.08474
23 C 5 px 0.09025 -0.15602 -0.20133 -0.00203 -0.09254 0.06472
24 C 5 py -0.18368 -0.13081 0.00792 -0.22214 0.14876 0.00068
25 C 5 pz -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000
26 C 6 s -0.05285 0.02260 0.03530 0.04093 -0.03561 0.01998
27 C 6 s 0.16831 -0.06301 -0.11508 -0.14388 0.11625 -0.07309
28 C 6 px 0.04593 0.15020 0.13000 -0.13882 0.05342 -0.12114
29 C 6 py -0.19568 -0.06992 0.09959 0.19682 0.21749 0.02813
30 C 6 pz -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000
31 H 1 s 0.10294 0.13198 -0.06792 -0.24225 0.11654 0.01645
32 H 2 s 0.16511 0.09118 0.03192 0.26531 0.07459 -0.10633
33 H 3 s 0.10294 0.13198 0.06792 0.24225 -0.11654 0.01645
34 H 4 s 0.16511 0.09118 -0.03192 -0.26531 -0.07459 -0.10633
35 C 7 s -0.05921 0.04250 0.01902 -0.01121 -0.00247 -0.02333
36 C 7 s 0.18102 -0.13248 -0.05591 0.03177 0.01850 0.06117
37 C 7 px 0.00805 0.18280 -0.07518 -0.04706 0.19494 -0.07709
38 C 7 py -0.06832 0.10505 -0.21753 -0.01646 -0.03488 0.28200
39 C 7 pz -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000
40 C 8 s 0.05503 -0.01434 -0.01226 0.01312 0.00075 -0.00731
41 C 8 s -0.17315 0.05462 0.04867 -0.04735 0.00932 0.00594
42 C 8 px 0.08200 0.02298 -0.23640 0.09952 0.04528 0.32751
43 C 8 py -0.07739 0.20669 -0.04161 0.01081 0.23941 -0.06748
44 C 8 pz -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000
45 H 5 s 0.11426 -0.14835 0.14448 0.05254 -0.00260 -0.17588
46 H 6 s -0.10577 -0.02017 0.19270 -0.09950 -0.07262 -0.24436
47 H 7 s -0.08930 0.17403 -0.04659 0.03778 0.20357 -0.00549
48 C 9 s -0.05921 0.04250 -0.01902 0.01121 0.00247 -0.02333
49 C 9 s 0.18102 -0.13248 0.05591 -0.03177 -0.01850 0.06117
50 C 9 px -0.00805 -0.18280 -0.07518 -0.04706 0.19494 0.07709
51 C 9 py 0.06832 -0.10505 -0.21753 -0.01646 -0.03488 -0.28200
52 C 9 pz 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000
53 C 10 s 0.05503 -0.01434 0.01226 -0.01312 -0.00075 -0.00731
54 C 10 s -0.17315 0.05462 -0.04867 0.04735 -0.00932 0.00594
55 C 10 px -0.08200 -0.02298 -0.23640 0.09952 0.04528 -0.32751
56 C 10 py 0.07739 -0.20669 -0.04161 0.01081 0.23941 0.06748
57 C 10 pz 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000
58 H 8 s 0.11426 -0.14835 -0.14448 -0.05254 0.00260 -0.17588
59 H 9 s -0.10577 -0.02017 -0.19270 0.09950 0.07262 -0.24436
60 H 10 s -0.08930 0.17403 0.04659 -0.03778 -0.20357 -0.00549
25 26 27 28 29 30
eigenvalues: -0.376 -0.358 -0.349 -0.330 -0.305 -0.295
1 C 1 s 0.00174 -0.00462 0.02696 -0.00000 -0.01199 -0.00335
2 C 1 s -0.00898 0.01780 -0.09523 0.00000 0.05568 0.00810
3 C 1 px -0.12543 0.13134 -0.01911 -0.00000 0.27750 -0.13652
4 C 1 py 0.04088 -0.16597 0.09188 0.00000 0.07879 0.28673
5 C 1 pz -0.00000 0.00000 0.00000 0.33607 0.00000 0.00000
6 C 2 s -0.03384 0.01397 0.00080 -0.00000 0.01099 -0.00770
7 C 2 s 0.10756 -0.05020 -0.01225 0.00000 -0.03627 0.01889
8 C 2 px -0.13916 -0.23826 -0.12334 0.00000 -0.00051 0.17360
9 C 2 py -0.28701 0.04328 -0.13961 -0.00000 0.06825 -0.24266
10 C 2 pz -0.00000 0.00000 0.00000 0.30139 0.00000 -0.00000
11 C 3 s -0.00768 -0.00903 -0.00057 -0.00000 -0.01521 0.00888
12 C 3 s 0.01996 0.02870 0.00007 0.00000 0.05052 -0.01958
13 C 3 px 0.23698 0.20043 0.14525 -0.00000 0.04061 -0.12441
14 C 3 py -0.14754 0.09213 0.06521 -0.00000 -0.13829 0.24647
15 C 3 pz -0.00000 0.00000 -0.00000 0.30134 -0.00000 -0.00000
16 C 4 s -0.00174 0.00462 0.02696 0.00000 0.01199 -0.00335
17 C 4 s 0.00898 -0.01780 -0.09523 -0.00000 -0.05568 0.00810
18 C 4 px -0.12543 0.13134 0.01911 -0.00000 0.27750 0.13652
19 C 4 py 0.04088 -0.16597 -0.09188 -0.00000 0.07879 -0.28673
20 C 4 pz -0.00000 0.00000 -0.00000 0.33607 -0.00000 -0.00000
21 C 5 s 0.03384 -0.01397 0.00080 0.00000 -0.01099 -0.00770
22 C 5 s -0.10756 0.05020 -0.01225 -0.00000 0.03627 0.01889
23 C 5 px -0.13916 -0.23826 0.12334 0.00000 -0.00051 -0.17360
24 C 5 py -0.28701 0.04328 0.13961 -0.00000 0.06825 0.24266
25 C 5 pz -0.00000 0.00000 -0.00000 0.30139 -0.00000 -0.00000
26 C 6 s 0.00768 0.00903 -0.00057 0.00000 0.01521 0.00888
27 C 6 s -0.01996 -0.02870 0.00007 -0.00000 -0.05052 -0.01958
28 C 6 px 0.23698 0.20043 -0.14525 -0.00000 0.04061 0.12441
29 C 6 py -0.14754 0.09213 -0.06521 -0.00000 -0.13829 -0.24647
30 C 6 pz -0.00000 0.00000 -0.00000 0.30134 -0.00000 -0.00000
31 H 1 s -0.22127 -0.04681 -0.15315 -0.00000 0.03073 -0.19181
32 H 2 s -0.21114 -0.04505 0.00325 0.00000 -0.06208 0.28435
33 H 3 s 0.22127 0.04681 -0.15315 -0.00000 -0.03073 -0.19181
34 H 4 s 0.21114 0.04505 0.00325 0.00000 0.06208 0.28435
35 C 7 s 0.00186 -0.00103 -0.01874 -0.00000 0.00387 0.00706
36 C 7 s 0.00070 -0.01630 0.07616 0.00000 -0.01782 -0.03610
37 C 7 px 0.13567 -0.15057 0.06885 0.00000 -0.21073 -0.10891
38 C 7 py -0.00405 0.24020 -0.17576 -0.00000 -0.17034 0.05893
39 C 7 pz -0.00000 0.00000 -0.00000 0.15678 -0.00000 -0.00000
40 C 8 s -0.00476 -0.02152 0.00823 0.00000 -0.00274 -0.00635
41 C 8 s 0.02447 0.05710 -0.01932 -0.00000 0.00669 0.01551
42 C 8 px -0.00189 0.20831 0.11393 0.00000 0.18436 0.05572
43 C 8 py 0.14710 -0.16212 0.28708 0.00000 0.16144 -0.11736
44 C 8 pz -0.00000 -0.00000 -0.00000 0.08650 -0.00000 -0.00000
45 H 5 s -0.01160 -0.18420 0.18186 0.00000 0.22617 -0.06915
46 H 6 s -0.01286 -0.12514 -0.17404 -0.00000 -0.23176 -0.02504
47 H 7 s 0.10355 -0.08409 0.27477 0.00000 0.22138 -0.05205
48 C 9 s -0.00186 0.00103 -0.01874 -0.00000 -0.00387 0.00706
49 C 9 s -0.00070 0.01630 0.07616 -0.00000 0.01782 -0.03610
50 C 9 px 0.13567 -0.15057 -0.06885 0.00000 -0.21073 0.10891
51 C 9 py -0.00405 0.24020 0.17576 -0.00000 -0.17034 -0.05893
52 C 9 pz -0.00000 0.00000 0.00000 0.15678 0.00000 0.00000
53 C 10 s 0.00476 0.02152 0.00823 -0.00000 0.00274 -0.00635
54 C 10 s -0.02447 -0.05710 -0.01932 0.00000 -0.00669 0.01551
55 C 10 px -0.00189 0.20831 -0.11393 -0.00000 0.18436 -0.05572
56 C 10 py 0.14710 -0.16212 -0.28708 0.00000 0.16144 0.11736
57 C 10 pz 0.00000 0.00000 0.00000 0.08650 0.00000 0.00000
58 H 8 s 0.01160 0.18420 0.18186 -0.00000 -0.22617 -0.06915
59 H 9 s 0.01286 0.12514 -0.17404 -0.00000 0.23176 -0.02504
60 H 10 s -0.10355 0.08409 0.27477 -0.00000 -0.22138 -0.05205
31 32 33 34 35 36
eigenvalues: -0.281 -0.263 -0.216 -0.198 -0.160 0.050
1 C 1 s 0.00910 -0.00000 0.00000 -0.00000 -0.00000 -0.00000
2 C 1 s -0.05273 0.00000 -0.00000 0.00000 -0.00000 0.00000
3 C 1 px -0.25753 0.00000 0.00000 0.00000 -0.00000 0.00000
4 C 1 py -0.13567 0.00000 -0.00000 0.00000 -0.00000 0.00000
5 C 1 pz 0.00000 0.34355 -0.02082 0.01751 -0.39029 -0.44920
6 C 2 s 0.00532 0.00000 -0.00000 0.00000 -0.00000 0.00000
7 C 2 s -0.01424 0.00000 -0.00000 0.00000 -0.00000 -0.00000
8 C 2 px 0.22316 -0.00000 -0.00000 -0.00000 0.00000 -0.00000
9 C 2 py 0.07868 -0.00000 0.00000 0.00000 0.00000 0.00000
10 C 2 pz 0.00000 0.13136 -0.16425 0.46934 -0.20694 0.22849
11 C 3 s 0.00192 0.00000 0.00000 -0.00000 0.00000 -0.00000
12 C 3 s -0.00757 -0.00000 -0.00000 -0.00000 0.00000 0.00000
13 C 3 px -0.21815 0.00000 0.00000 0.00000 -0.00000 0.00000
14 C 3 py -0.16421 0.00000 0.00000 -0.00000 -0.00000 0.00000
15 C 3 pz -0.00000 -0.14115 -0.15750 0.45080 0.24182 0.28723
16 C 4 s 0.00910 -0.00000 -0.00000 -0.00000 0.00000 -0.00000
17 C 4 s -0.05273 0.00000 0.00000 0.00000 -0.00000 0.00000
18 C 4 px 0.25753 -0.00000 -0.00000 -0.00000 0.00000 -0.00000
19 C 4 py 0.13567 0.00000 -0.00000 0.00000 -0.00000 -0.00000
20 C 4 pz -0.00000 -0.34355 -0.02082 -0.01751 0.39029 -0.44920
21 C 5 s 0.00532 0.00000 0.00000 0.00000 -0.00000 0.00000
22 C 5 s -0.01424 -0.00000 -0.00000 -0.00000 0.00000 -0.00000
23 C 5 px -0.22316 0.00000 0.00000 0.00000 -0.00000 0.00000
24 C 5 py -0.07868 -0.00000 -0.00000 0.00000 -0.00000 -0.00000
25 C 5 pz -0.00000 -0.13136 -0.16425 -0.46934 0.20694 0.22849
26 C 6 s 0.00192 -0.00000 -0.00000 -0.00000 0.00000 -0.00000
27 C 6 s -0.00757 0.00000 0.00000 0.00000 -0.00000 0.00000
28 C 6 px 0.21815 -0.00000 -0.00000 -0.00000 0.00000 0.00000
29 C 6 py 0.16421 0.00000 0.00000 0.00000 0.00000 -0.00000
30 C 6 pz 0.00000 0.14115 -0.15750 -0.45080 -0.24182 0.28723
31 H 1 s 0.18099 -0.00000 0.00000 0.00000 0.00000 -0.00000
32 H 2 s 0.05437 -0.00000 -0.00000 0.00000 0.00000 -0.00000
33 H 3 s 0.18099 -0.00000 0.00000 -0.00000 -0.00000 -0.00000
34 H 4 s 0.05437 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
35 C 7 s 0.02232 -0.00000 0.00000 -0.00000 -0.00000 0.00000
36 C 7 s -0.09263 0.00000 -0.00000 0.00000 0.00000 0.00000
37 C 7 px -0.27001 0.00000 0.00000 0.00000 -0.00000 -0.00000
38 C 7 py -0.11474 0.00000 0.00000 -0.00000 -0.00000 -0.00000
39 C 7 pz -0.00000 -0.37184 0.41842 0.00044 -0.23119 -0.27338
40 C 8 s -0.00366 0.00000 0.00000 0.00000 -0.00000 -0.00000
41 C 8 s 0.00636 -0.00000 0.00000 -0.00000 0.00000 0.00000
42 C 8 px 0.12880 -0.00000 0.00000 -0.00000 0.00000 -0.00000
43 C 8 py 0.03659 -0.00000 -0.00000 -0.00000 0.00000 -0.00000
44 C 8 pz -0.00000 -0.28067 0.42385 0.01336 -0.38204 0.44193
45 H 5 s 0.16902 -0.00000 -0.00000 -0.00000 0.00000 -0.00000
46 H 6 s -0.15582 0.00000 -0.00000 0.00000 -0.00000 -0.00000
47 H 7 s 0.11508 -0.00000 0.00000 -0.00000 0.00000 0.00000
48 C 9 s 0.02232 -0.00000 -0.00000 -0.00000 -0.00000 0.00000
49 C 9 s -0.09263 0.00000 0.00000 0.00000 0.00000 -0.00000
50 C 9 px 0.27001 -0.00000 -0.00000 -0.00000 0.00000 0.00000
51 C 9 py 0.11474 0.00000 0.00000 0.00000 -0.00000 0.00000
52 C 9 pz 0.00000 0.37184 0.41842 -0.00044 0.23119 -0.27338
53 C 10 s -0.00366 -0.00000 0.00000 -0.00000 0.00000 0.00000
54 C 10 s 0.00636 -0.00000 -0.00000 0.00000 -0.00000 -0.00000
55 C 10 px -0.12880 0.00000 -0.00000 -0.00000 -0.00000 -0.00000
56 C 10 py -0.03659 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
57 C 10 pz 0.00000 0.28067 0.42385 -0.01336 0.38204 0.44193
58 H 8 s 0.16902 -0.00000 0.00000 -0.00000 0.00000 -0.00000
59 H 9 s -0.15582 0.00000 0.00000 -0.00000 -0.00000 0.00000
60 H 10 s 0.11508 -0.00000 0.00000 0.00000 -0.00000 -0.00000
37 38 39 40
eigenvalues: 0.091 0.116 0.181 0.280
1 C 1 s -0.00000 0.00000 -0.00000 0.00000
2 C 1 s -0.00000 -0.00000 0.00000 -0.00000
3 C 1 px 0.00000 -0.00000 0.00000 -0.00000
4 C 1 py -0.00000 -0.00000 -0.00000 -0.00000
5 C 1 pz -0.03631 -0.02544 0.49367 -0.54743
6 C 2 s 0.00000 0.00000 0.00000 0.00000
7 C 2 s -0.00000 0.00000 0.00000 -0.00000
8 C 2 px -0.00000 0.00000 0.00000 0.00000
9 C 2 py -0.00000 -0.00000 0.00000 -0.00000
10 C 2 pz 0.58645 0.21679 -0.17639 0.47771
11 C 3 s 0.00000 0.00000 -0.00000 0.00000
12 C 3 s -0.00000 -0.00000 0.00000 -0.00000
13 C 3 px 0.00000 -0.00000 -0.00000 0.00000
14 C 3 py 0.00000 0.00000 -0.00000 -0.00000
15 C 3 pz -0.55164 -0.20908 -0.20662 -0.47987
16 C 4 s -0.00000 -0.00000 -0.00000 0.00000
17 C 4 s 0.00000 0.00000 0.00000 -0.00000
18 C 4 px 0.00000 -0.00000 -0.00000 0.00000
19 C 4 py 0.00000 0.00000 -0.00000 0.00000
20 C 4 pz -0.03631 0.02544 0.49367 0.54743
21 C 5 s -0.00000 -0.00000 0.00000 0.00000
22 C 5 s 0.00000 0.00000 -0.00000 -0.00000
23 C 5 px 0.00000 -0.00000 -0.00000 0.00000
24 C 5 py 0.00000 0.00000 -0.00000 0.00000
25 C 5 pz 0.58645 -0.21679 -0.17639 -0.47771
26 C 6 s 0.00000 -0.00000 -0.00000 0.00000
27 C 6 s -0.00000 0.00000 0.00000 -0.00000
28 C 6 px 0.00000 -0.00000 0.00000 -0.00000
29 C 6 py -0.00000 -0.00000 -0.00000 0.00000
30 C 6 pz -0.55164 0.20908 -0.20662 0.47987
31 H 1 s 0.00000 0.00000 -0.00000 0.00000
32 H 2 s 0.00000 0.00000 -0.00000 0.00000
33 H 3 s 0.00000 -0.00000 -0.00000 0.00000
34 H 4 s -0.00000 -0.00000 -0.00000 0.00000
35 C 7 s -0.00000 0.00000 0.00000 -0.00000
36 C 7 s -0.00000 -0.00000 0.00000 0.00000
37 C 7 px 0.00000 -0.00000 -0.00000 0.00000
38 C 7 py 0.00000 0.00000 -0.00000 0.00000
39 C 7 pz 0.00133 0.53555 -0.52161 -0.26095
40 C 8 s -0.00000 -0.00000 0.00000 0.00000
41 C 8 s 0.00000 0.00000 -0.00000 -0.00000
42 C 8 px -0.00000 0.00000 -0.00000 0.00000
43 C 8 py 0.00000 0.00000 -0.00000 0.00000
44 C 8 pz 0.01863 -0.53511 0.38591 0.14300
45 H 5 s 0.00000 0.00000 -0.00000 0.00000
46 H 6 s -0.00000 0.00000 -0.00000 0.00000
47 H 7 s -0.00000 -0.00000 0.00000 -0.00000
48 C 9 s -0.00000 0.00000 -0.00000 -0.00000
49 C 9 s 0.00000 -0.00000 -0.00000 0.00000
50 C 9 px 0.00000 -0.00000 0.00000 -0.00000
51 C 9 py -0.00000 -0.00000 0.00000 -0.00000
52 C 9 pz 0.00133 -0.53555 -0.52161 0.26095
53 C 10 s -0.00000 0.00000 0.00000 0.00000
54 C 10 s -0.00000 -0.00000 -0.00000 -0.00000
55 C 10 px -0.00000 -0.00000 -0.00000 -0.00000
56 C 10 py -0.00000 -0.00000 -0.00000 -0.00000
57 C 10 pz 0.01863 0.53511 0.38591 -0.14300
58 H 8 s -0.00000 0.00000 -0.00000 0.00000
59 H 9 s -0.00000 0.00000 0.00000 0.00000
60 H 10 s 0.00000 -0.00000 -0.00000 0.00000
Ground-State Mulliken Net Atomic Charges
Atom Charge (a.u.)
----------------------------------------
1 C -0.004106
2 C -0.079219
3 C -0.077211
4 C -0.004106
5 C -0.079219
6 C -0.077211
7 H 0.078751
8 H 0.079710
9 H 0.078751
10 H 0.079710
11 C -0.075268
12 C -0.156370
13 H 0.078810
14 H 0.078360
15 H 0.076543
16 C -0.075268
17 C -0.156370
18 H 0.078810
19 H 0.078360
20 H 0.076543
----------------------------------------
Sum of atomic charges = 0.000000
-----------------------------------------------------------------
Cartesian Multipole Moments
-----------------------------------------------------------------
Charge (ESU x 10^10)
0.0000
Dipole Moment (Debye)
X -0.0000 Y -0.0000 Z 0.0000
Tot 0.0000
Quadrupole Moments (Debye-Ang)
XX -50.9653 XY -0.1101 YY -50.1438
XZ -0.0000 YZ -0.0000 ZZ -58.5742
Octopole Moments (Debye-Ang^2)
XXX 0.0000 XXY -0.0000 XYY -0.0000
YYY 0.0000 XXZ 0.0000 XYZ -0.0000
YYZ -0.0000 XZZ -0.0000 YZZ -0.0000
ZZZ 0.0000
Hexadecapole Moments (Debye-Ang^3)
XXXX -1811.1773 XXXY 0.5006 XXYY -358.4279
XYYY 3.4707 YYYY -329.5839 XXXZ -0.0000
XXYZ -0.0000 XYYZ -0.0000 YYYZ 0.0000
XXZZ -356.7122 XYZZ -0.0669 YYZZ -72.1348
XZZZ -0.0000 YZZZ 0.0000 ZZZZ -47.5456
-----------------------------------------------------------------
Archival summary:
1\1\osmium\SP\ProcedureUnspecified\STO-3G\1010\eric\MonDec1700:03:132018MonDec1700:03:132018\0\\#,ProcedureUnspecified,STO-3G,\\0,1\C\C,1,1.3949\H,2,1.09968,1,119.988\C,2,1.39471,1,119.999,3,-180,0\H,4,1.09966,2,120.011,1,180,0\C,4,1.39516,2,120.009,1,-0,0\C,6,1.3949,4,119.992,2,0,0\H,7,1.09968,6,119.988,4,180,0\C,7,1.39471,6,119.999,4,-0,0\H,9,1.09966,7,120.011,6,-180,0\C,1,1.54016,2,120.005,3,-0,0\H,11,1.09826,1,114.585,2,180,0\C,11,1.32592,1,122.697,2,0,0\H,13,1.09826,11,122.718,1,0,0\H,13,1.09827,11,122.716,1,180,0\C,6,1.54016,4,120.002,2,-180,0\H,16,1.09826,6,114.585,4,0,0\C,16,1.32592,6,122.697,4,-180,0\H,18,1.09826,16,122.718,6,-0,0\H,18,1.09827,16,122.716,6,-180,0\\\@
Total job time: 2.23s(wall), 2.23s(cpu)
Mon Dec 17 00:03:13 2018
*************************************************************
* *
* Thank you very much for using Q-Chem. Have a nice day. *
* *
*************************************************************
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